(2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 201708
• Molecular Formular: C21H31N3O6S
• Molecular Mass: 453.55234
• Monoisotopic Mass: 453.19335673
• SMILES: S(=O)(=O)(N[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H31N3O6S/c1-13(2)18(21(27)28)22-19(25)16-9-11-24(12-10-16)20(26)15(4)23-31(29,30)17-7-5-14(3)6-8-17/h5-8,13,15-16,18,23H,9-12H2,1-4H3,(H,22,25)(H,27,28)/t15-,18+/m1/s1
• InChIKey: KWKUZCWQQCQWOJ-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-({1-[(2R)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)butanoic acid

Database IDs

• PubChem SID: 164257618
• PubChem CID: 2028624

CALCULATED PROPERTIES

• Acid pKa: 3.875531
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.20172258
• LogD (pH = 7.4): -1.7988822
• Log P: 1.427618
• Molar Refractivity: 115.0228 cm^3
• Polarizability: 45.45251 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds